CID 71751501

Ns00116975

Structural Information

Molecular Formula
C11H18Br2O8
SMILES
C(C(CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C(=O)O)O)O)O)(CBr)CBr)O
InChI
InChI=1S/C11H18Br2O8/c12-1-11(2-13,3-14)4-20-10-7(17)5(15)6(16)8(21-10)9(18)19/h5-8,10,14-17H,1-4H2,(H,18,19)/t5-,6-,7+,8-,10+/m1/s1
InChIKey
JQFPAHSMEUXVKF-GBMPTNJUSA-N
Compound name
(2R,3R,4R,5S,6S)-6-[2,2-bis(bromomethyl)-3-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

435.93683 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.944106 172.4
[M+Na]+ 458.926048 177.8
[M-H]- 434.929554 172.8
[M+NH4]+ 453.970653 182.5
[M+K]+ 474.899988 163.0
[M+H-H2O]+ 418.934090 178.2
[M+HCOO]- 480.935031 176.7
[M+CH3COO]- 494.950681 213.8
[M+Na-2H]- 456.911496 173.5
[M]+ 435.93628142 204.1
[M]- 435.93737858 204.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.